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Gas sensor ab initio simulation in carbon nanotubes bundles

Grant number: 09/07095-1
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): January 01, 2010
Effective date (End): August 31, 2012
Field of knowledge:Physical Sciences and Mathematics - Physics
Principal Investigator:Alexandre Reily Rocha
Grantee:Rodrigo Garcia Amorim
Home Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil


Carbon nanotubes are nanoscopic structures largely studied for its potential applications. Among these applications one that stands out is the possibility to use them as gas sensors. So far the simulations of gas sensors based on carbon nanotubes have been made only for a single wall nanotube. Moreover, in the vast majority of cases, considering only one adsorbed molecule. However, in experiments with nanosensores, the nanotubes are arranged in bundles. Therefore, this project aims to simulate nanosensores based on bundles of carbon nanotubes so that we are as close as possible to the experimental conditions. We will investigated the electronic and transport properties of bundles of nanotubes in the presence of gases at low concentrations. In this case we will study gases of CO, NH3 and O2 adsorbed on the walls of the bundles without defects (considering the adsorbed molecules randomly oriented along the walls of the tubes). The great advance of this project is the simulation of a bundle of nanotubes, as in the experiments, a much more realistic and complex object when compared to a single nanotube. The methodology to be employed is based on ab initio total energy density functional method - DFT and for the calculations of transport we will use thenon-equilibrium Green's functions method modified to take into account the disordered nature of the system. The simulations, therefore, involve calculations of systems that can reach lengths in the micrometer scale, around 1000000 atoms using ab initio methods.

Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
ZHONG, XIAOLIANG; AMORIM, RODRIGO G.; ROCHA, ALEXANDRE R.; PANDEY, RAVINDRA. Hybridization effects on the out-of-plane electron tunneling properties of monolayers: is h-BN more conductive than graphene?. Nanotechnology, v. 25, n. 34 AUG 29 2014. Web of Science Citations: 2.

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